eval.atomic.desc

Compute descriptors for each atom in a molecule

Allows the user to access functionality in the
'CDK', a Java framework for chemoinformatics. This allows the user to load
molecules, evaluate fingerprints, calculate molecular descriptors and so on.
In addition, the 'CDK' API allows the user to view structures in 2D.

Zachary CharlopPowers

rcdk

Interface to the 'CDK' Libraries

Rajarshi Guha

Zachary Charlop-Powers

Emma Schymanski

eval.atomic.desc function

<dl><dt>molecule</dt>
<dd>A molecule object</dd>
<dt>which.desc</dt>
<dd>A character vector of atomic descriptor class names</dd>
<dt>verbose</dt>
<dd>Optional. Default <code>FALSE</code>. Toggle verbosity.</dd></dl>

Arguments

Rajarshi Guha (<a href="/link/rajarshi.guha%40gmail.com?package=rcdk&version=3.8.1" data-mini-rdoc="rcdk::rajarshi.guha@gmail.com">rajarshi.guha@gmail.com</a>)

Author

Compute descriptors for each atom in a molecule — eval.atomic.desc

<dl>

<dt>molecule</dt>
<dd>A molecule object</dd>


<dt>which.desc</dt>
<dd>A character vector of atomic descriptor class names</dd>


<dt>verbose</dt>
<dd>Optional. Default <code>FALSE</code>. Toggle verbosity.</dd>

</dl>

Rajarshi Guha (<a href='mailto:rajarshi.guha@gmail.com'>rajarshi.guha@gmail.com</a>)

eval.atomic.desc: Compute descriptors for each atom in a molecule

Description

Usage

Value

Arguments

Author

See Also